CID 244995

4-bromobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H4BrNOS
SMILES
C1=CC(=CC=C1C(=O)N=C=S)Br
InChI
InChI=1S/C8H4BrNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
InChIKey
UQIQCOFQWXQZRI-UHFFFAOYSA-N
Compound name
4-bromobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

240.9197 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.92698 132.2
[M+Na]+ 263.90892 144.9
[M-H]- 239.91242 140.5
[M+NH4]+ 258.95352 154.6
[M+K]+ 279.88286 132.8
[M+H-H2O]+ 223.91696 132.2
[M+HCOO]- 285.91790 151.8
[M+CH3COO]- 299.93355 189.6
[M+Na-2H]- 261.89437 138.6
[M]+ 240.91915 152.5
[M]- 240.92025 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe